2-chloro-N'-(2-{[4-(3-methoxypropyl)-5-[4-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)acetohydrazide

• ChemBase编号: 96655
• 分子式: C17H19ClF3N5O3S
• 平均质量: 465.8776696
• 单一同位素质量: 465.08492283
• SMILES: n1(c(nnc1SCC(=O)NNC(=O)CCl)c1ccc(cc1)C(F)(F)F)CCCOC
• Canonical SMILES: COCCCn1c(SCC(=O)NNC(=O)CCl)nnc1c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C17H19ClF3N5O3S/c1-29-8-2-7-26-15(11-3-5-12(6-4-11)17(19,20)21)24-25-16(26)30-10-14(28)23-22-13(27)9-18/h3-6H,2,7-10H2,1H3,(H,22,27)(H,23,28)
• InChIKey: RZQSUKXTWSAQAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N'-(2-{[4-(3-methoxypropyl)-5-[4-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)acetohydrazide
• IUPAC传统名: 2-chloro-N'-(2-{[4-(3-methoxypropyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl}acetyl)acetohydrazide
• 别名: N'1-(2-chloroacetyl)-2-({4-(3-methoxypropyl)-5-[4-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}thio)ethanohydrazide

登记号

• MDL号: MFCD00103195
• PubChem SID: 162083304
• PubChem CID: 2781862

理论计算性质

• Acid pKa: 7.853306
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6519214
• LogD (pH = 7.4): 1.5397146
• Log P: 1.6536715
• 摩尔折射率: 119.0156 cm^3
• 极化性: 40.522038 Å^3
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true